種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Oc1c4c(ccc1OC)CC3c2c(cc(OC)c(O)c2)CCN3C4 |
SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c1O |
SMILES | CACTVS | 3.341 | COc1ccc2C[CH]3N(CCc4cc(OC)c(O)cc34)Cc2c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COc1ccc2c(c1O)C[N@]3CCc4cc(c(cc4[C@@H]3C2)O)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | COc1ccc2c(c1O)CN3CCc4cc(c(cc4C3C2)O)OC |
InChI | InChI | 1.03 | InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1 |
InChIKey | InChI | 1.03 | KNWVMRVOBAFFMH-HNNXBMFYSA-N |